#------------------------------------------------------------------------------
#$Date: 2019-05-21 14:26:13 +0300 (Tue, 21 May 2019) $
#$Revision: 215354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/86/4108628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108628
loop_
_publ_author_name
'Tamara D. Hamilton'
'Giannis S. Papaefstathiou'
'Tomislav Friščić'
'Dejan-Krešimir Bučar'
'Leonard R. MacGillivray'
_publ_section_title
;
 Onion-Shell Metal-Organic Polyhedra (MOPs): A General Approach to
 Decorate the Exteriors of MOPs using Principles of Supramolecular
 Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14366
_journal_page_last               14367
_journal_paper_doi               10.1021/ja804863u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
;
'(C144 H120 Cu6 N24) 12(C1 F3 S1 O3) 1.333 (C1 H4 O1)'
;
_chemical_formula_sum            'C164 H152 Cu6 F36 N24 O44 S12'
_chemical_formula_weight         4613.06
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.846(3)
_cell_length_b                   20.846(3)
_cell_length_c                   50.333(10)
_cell_measurement_temperature    293(2)
_cell_volume                     18942(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7364
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prism
_exptl_crystal_F_000             6987
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2450P)²+18.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3458
_refine_ls_wR_factor_ref         0.3600
_reflns_number_gt                5509
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_002_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 This is supossed to be the optimal structure, hence the
 '_cod_suboptimal_structure' tag has been set to "no".

 Replacing the _cod_related_suboptimal_structure data name with the shorter
 version (_cod_related_suboptimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is an optimal one should
 be derived from the absence of the _cod_related_optimal_struct data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_cell_volume        18941(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_related_suboptimal_struct   4108591
_cod_database_code               4108628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44341(4) 0.46711(4) 0.098027(14) 0.0495(4) Uani 1 1 d . . .
S1 S 0.61813(10) 0.51083(12) 0.07274(4) 0.0746(7) Uani 1 1 d . . .
S2 S 0.3333 0.6667 0.04482(6) 0.0641(8) Uani 1 3 d SD . .
S3 S 0.0099(5) 0.1357(5) 0.1010(3) 0.185(4) Uani 0.50 1 d PD . .
S4 S 0.3766(4) 0.6644(5) 0.1782(2) 0.107(4) Uani 0.17 1 d PD . 1
O8 O 0.4071(5) 0.6628(9) 0.1542(3) 0.23(2) Uani 0.17 1 d PD . 1
O9 O 0.2623(11) 0.6665(11) 0.1300(3) 0.127(6) Uani 0.17 1 d PDU . 1
C28 C 0.3766(4) 0.6644(5) 0.1782(2) 0.107(4) Uani 0.17 1 d PD . 2
F8 F 0.4071(5) 0.6628(9) 0.1542(3) 0.23(2) Uani 0.17 1 d PD . 2
F9 F 0.2623(11) 0.6665(11) 0.1300(3) 0.127(6) Uani 0.17 1 d PD . 2
F1 F 0.6987(4) 0.4679(5) 0.0475(2) 0.190(4) Uani 1 1 d . . .
F2 F 0.6368(6) 0.4030(6) 0.0786(3) 0.211(5) Uani 1 1 d . . .
F3 F 0.4187(6) 0.6024(6) -0.0432(3) 0.246(8) Uani 1 1 d . . .
F4 F 0.3980(9) 0.6775(8) 0.0007(2) 0.265(7) Uani 1 1 d . . .
F5 F -0.024(3) 0.136(2) 0.0489(9) 0.38(3) Uani 0.50 1 d PD . .
F6 F 0.0816(14) 0.1889(13) 0.0616(6) 0.33(2) Uani 0.50 1 d PD . .
F7 F 0.001(2) 0.0627(13) 0.0607(8) 0.32(2) Uani 0.50 1 d PD . .
O1 O 0.5487(3) 0.4697(3) 0.08600(11) 0.0695(13) Uani 1 1 d . . .
O2 O 0.6144(4) 0.5467(4) 0.04939(13) 0.115(2) Uani 1 1 d . . .
O3 O 0.6778(3) 0.5539(5) 0.09050(16) 0.120(2) Uani 1 1 d . . .
O4 O 0.3969(4) 0.7367(4) 0.04889(16) 0.110(2) Uani 1 1 d . . .
O5 O 0.0126(12) 0.2040(7) 0.1004(6) 0.197(12) Uani 0.50 1 d PD . .
O6 O 0.0726(11) 0.1353(12) 0.1107(7) 0.225(15) Uani 0.50 1 d PD . .
O7 O -0.0566(10) 0.0724(12) 0.1097(6) 0.195(9) Uani 0.50 1 d PDU . .
N1 N 0.4614(3) 0.4770(3) 0.13775(10) 0.0507(12) Uani 1 1 d . . .
N2 N 0.4968(3) 0.5794(3) 0.09630(10) 0.0495(12) Uani 1 1 d . . .
N3 N 0.3870(3) 0.3541(3) 0.09991(11) 0.0546(13) Uani 1 1 d . . .
N4 N 0.3908(3) 0.4561(3) 0.06344(11) 0.0570(13) Uani 1 1 d . . .
C1 C 0.1838(4) 0.4094(3) 0.18109(13) 0.0570(15) Uani 1 1 d . . .
H1 H 0.2012 0.4557 0.1888 0.068 Uiso 1 1 calc R . .
C2 C 0.2004(3) 0.4052(4) 0.15468(13) 0.0549(15) Uani 1 1 d . . .
H2 H 0.2298 0.4485 0.1452 0.066 Uiso 1 1 calc R . .
C3 C 0.1740(3) 0.3379(3) 0.14236(12) 0.0512(14) Uani 1 1 d . . .
C4 C 0.1285(4) 0.2751(4) 0.15718(13) 0.0608(16) Uani 1 1 d . . .
H4 H 0.1070 0.2283 0.1495 0.073 Uiso 1 1 calc R . .
C5 C 0.4988(4) 0.4493(4) 0.14959(13) 0.0635(17) Uani 1 1 d . . .
H5 H 0.5116 0.4197 0.1396 0.076 Uiso 1 1 calc R . .
C6 C 0.4704(4) 0.6174(4) 0.08433(13) 0.0574(15) Uani 1 1 d . . .
H6 H 0.4242 0.5914 0.0762 0.069 Uiso 1 1 calc R . .
C7 C 0.1863(4) 0.4927(4) 0.08311(14) 0.0620(17) Uani 1 1 d . . .
H7 H 0.2330 0.5150 0.0753 0.074 Uiso 1 1 calc R . .
C8 C 0.1560(3) 0.4230(3) 0.09348(12) 0.0525(14) Uani 1 1 d . . .
C9 C 0.0856(4) 0.3921(4) 0.10526(13) 0.0599(16) Uani 1 1 d . . .
H9 H 0.0628 0.3443 0.1121 0.072 Uiso 1 1 calc R . .
C10 C 0.0506(4) 0.4331(3) 0.10667(13) 0.0558(15) Uani 1 1 d . . .
H10 H 0.0045 0.4130 0.1148 0.067 Uiso 1 1 calc R . .
C11 C 0.1969(3) 0.3302(3) 0.11492(12) 0.0525(14) Uani 1 1 d . . .
H11 H 0.1725 0.2779 0.1098 0.063 Uiso 1 1 calc R . .
C12 C 0.1955(3) 0.3781(3) 0.09138(12) 0.0504(14) Uani 1 1 d . . .
H12 H 0.1758 0.3459 0.0758 0.060 Uiso 1 1 calc R . .
C13 C 0.2830(3) 0.3673(3) 0.11118(12) 0.0498(14) Uani 1 1 d . . .
H13 H 0.3083 0.3964 0.1270 0.060 Uiso 1 1 calc R . .
C14 C 0.2794(3) 0.4193(3) 0.08944(12) 0.0530(14) Uani 1 1 d . . .
H14 H 0.2978 0.4683 0.0975 0.064 Uiso 1 1 calc R . .
C15 C 0.3148(4) 0.3186(3) 0.10371(12) 0.0535(15) Uani 1 1 d . . .
C16 C 0.2735(4) 0.2416(4) 0.10326(18) 0.077(2) Uani 1 1 d . . .
H16 H 0.2225 0.2174 0.1059 0.092 Uiso 1 1 calc R . .
C17 C 0.3081(5) 0.2022(5) 0.0989(2) 0.099(3) Uani 1 1 d . . .
H17 H 0.2813 0.1507 0.0985 0.119 Uiso 1 1 calc R . .
C18 C 0.3855(5) 0.2408(5) 0.09481(19) 0.085(2) Uani 1 1 d . . .
H18 H 0.4107 0.2149 0.0924 0.102 Uiso 1 1 calc R . .
C19 C 0.4217(4) 0.3134(4) 0.09442(15) 0.0669(18) Uani 1 1 d . . .
H19 H 0.4719 0.3384 0.0903 0.080 Uiso 1 1 calc R . .
C20 C 0.3170(3) 0.4305(3) 0.06291(12) 0.0496(14) Uani 1 1 d . . .
C21 C 0.2799(4) 0.4186(4) 0.03846(13) 0.0652(17) Uani 1 1 d . . .
H21 H 0.2289 0.3992 0.0379 0.078 Uiso 1 1 calc R . .
C22 C 0.3211(5) 0.4364(5) 0.01527(14) 0.075(2) Uani 1 1 d . . .
H22 H 0.2976 0.4310 -0.0010 0.090 Uiso 1 1 calc R . .
C23 C 0.3937(4) 0.4610(5) 0.01575(14) 0.074(2) Uani 1 1 d . . .
H23 H 0.4206 0.4717 0.0000 0.088 Uiso 1 1 calc R . .
C24 C 0.4288(4) 0.4706(4) 0.04054(14) 0.0661(18) Uani 1 1 d . . .
H24 H 0.4794 0.4874 0.0411 0.079 Uiso 1 1 calc R . .
C25 C 0.6365(9) 0.4430(9) 0.0604(5) 0.167(7) Uani 1 1 d . . .
C26 C 0.3333 0.6667 0.0124(4) 0.25(3) Uani 1 3 d SD . .
C27 C 0.0159(13) 0.1304(12) 0.0689(4) 0.167(7) Uani 0.50 1 d PD . .
O10A O -0.0688(10) 0.2663(8) 0.1570(3) 0.171(6) Uani 0.33 1 d PD A 1
H1OA H -0.0729 0.2435 0.1707 0.256 Uiso 0.33 1 calc PR A 1
C29A C -0.0425(16) 0.3428(10) 0.1631(6) 0.098(9) Uani 0.33 1 d PD A 1
H29A H 0.0100 0.3677 0.1661 0.147 Uiso 0.33 1 calc PR A 1
H29B H -0.0670 0.3461 0.1788 0.147 Uiso 0.33 1 calc PR A 1
H29C H -0.0529 0.3658 0.1485 0.147 Uiso 0.33 1 calc PR A 1
O11A O 0.1116(13) 0.4325(13) 0.0099(6) 0.253(12) Uani 0.33 1 d PD B 1
H2OA H 0.1136 0.4700 0.0159 0.379 Uiso 0.33 1 calc PR B 1
C30A C 0.064(3) 0.369(2) 0.0266(9) 0.156(16) Uani 0.33 1 d PDU B 1
H30A H 0.0266 0.3774 0.0346 0.234 Uiso 0.33 1 calc PR B 1
H30B H 0.0929 0.3638 0.0403 0.234 Uiso 0.33 1 calc PR B 1
H30C H 0.0404 0.3252 0.0160 0.234 Uiso 0.33 1 calc PR B 1
O10B O -0.0688(10) 0.2663(8) 0.1570(3) 0.171(6) Uani 0.33 1 d PD C 2
H1OB H -0.0529 0.2591 0.1709 0.256 Uiso 0.33 1 calc PR C 2
C29B C -0.039(3) 0.246(3) 0.1347(9) 0.19(2) Uani 0.33 1 d PDU C 2
H23D H -0.0475 0.2647 0.1185 0.283 Uiso 0.33 1 calc PR C 2
H29E H -0.0624 0.1927 0.1336 0.283 Uiso 0.33 1 calc PR C 2
H29F H 0.0136 0.2662 0.1371 0.283 Uiso 0.33 1 calc PR C 2
O11B O 0.1116(13) 0.4325(13) 0.0099(6) 0.253(12) Uani 0.33 1 d PD D 2
H2OB H 0.1407 0.4763 0.0131 0.379 Uiso 0.33 1 calc PR D 2
C30B C 0.1355(19) 0.411(2) -0.0139(6) 0.108(9) Uani 0.33 1 d PDU D 2
H30D H 0.1110 0.3574 -0.0148 0.162 Uiso 0.33 1 calc PR D 2
H30E H 0.1881 0.4304 -0.0133 0.162 Uiso 0.33 1 calc PR D 2
H30F H 0.1231 0.4292 -0.0293 0.162 Uiso 0.33 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Cu1 N1 158.4(2) . .
N4 Cu1 N2 92.7(2) . .
N1 Cu1 N2 87.58(19) . .
N4 Cu1 N3 86.7(2) . .
N1 Cu1 N3 92.4(2) . .
N2 Cu1 N3 178.4(2) . .
N4 Cu1 O1 103.9(2) . .
N1 Cu1 O1 97.7(2) . .
N2 Cu1 O1 89.74(19) . .
N3 Cu1 O1 91.84(19) . .
O2 S1 O1 113.5(4) . .
O2 S1 O3 116.7(5) . .
O1 S1 O3 112.8(4) . .
O2 S1 C25 103.0(9) . .
O1 S1 C25 104.2(6) . .
O3 S1 C25 104.8(8) . .
O4 S2 O4 117.94(17) 2_665 .
O4 S2 O4 117.94(17) 2_665 3_565
O4 S2 O4 117.94(18) . 3_565
O4 S2 C26 98.3(4) 2_665 .
O4 S2 C26 98.3(4) . .
O4 S2 C26 98.3(4) 3_565 .
O5 S3 O6 116.8(12) . .
O5 S3 O7 118.5(17) . .
O6 S3 O7 111.5(18) . .
O5 S3 C27 94.8(16) . .
O6 S3 C27 104.0(18) . .
O7 S3 C27 108.3(16) . .
O8 S4 O8 94.4(9) . 14_455
O8 S4 O8 94.4(9) . 15
O8 S4 O8 168.1(9) 14_455 15
O8 S4 O9 127.9(10) . 13_565
O8 S4 O9 93.3(14) 14_455 13_565
O8 S4 O9 87.7(14) 15 13_565
O8 S4 S4 57.4(5) . 14_455
O8 S4 S4 57.3(5) 14_455 14_455
O8 S4 S4 122.1(13) 15 14_455
O9 S4 S4 150.2(11) 13_565 14_455
O8 S4 S4 57.3(5) . 15
O8 S4 S4 122.2(13) 14_455 15
O8 S4 S4 57.2(5) 15 15
O9 S4 S4 144.5(11) 13_565 15
S4 S4 S4 65.3(9) 14_455 15
O8 S4 S4 114.4(3) . 3_565
O8 S4 S4 54.4(3) 14_455 3_565
O8 S4 S4 114.3(3) 15 3_565
O9 S4 S4 111.8(10) 13_565 3_565
S4 S4 S4 57.4(5) 14_455 3_565
S4 S4 S4 90.0 15 3_565
O8 S4 S4 114.3(3) . 2_665
O8 S4 S4 114.3(3) 14_455 2_665
O8 S4 S4 54.3(3) 15 2_665
O9 S4 S4 108.8(9) 13_565 2_665
S4 S4 S4 89.997(2) 14_455 2_665
S4 S4 S4 57.3(5) 15 2_665
S4 S4 S4 60.000(2) 3_565 2_665
O8 S4 S4 86.3(5) . 13_565
O8 S4 S4 86.3(5) 14_455 13_565
O8 S4 S4 86.2(5) 15 13_565
O9 S4 S4 145.6(11) 13_565 13_565
S4 S4 S4 47.2(4) 14_455 13_565
S4 S4 S4 47.2(4) 15 13_565
S4 S4 S4 42.8(4) 3_565 13_565
S4 S4 S4 42.8(4) 2_665 13_565
S4 O8 S4 65.4(9) . 15
S4 O8 S4 65.4(9) . 14_455
S4 O8 S4 71.3(5) 15 14_455
S1 O1 Cu1 145.5(3) . .
C5 N1 C1 118.1(6) . 15
C5 N1 Cu1 121.3(4) . .
C1 N1 Cu1 120.3(4) 15 .
C6 N2 C10 118.2(5) . 2_665
C6 N2 Cu1 124.1(4) . .
C10 N2 Cu1 117.6(4) 2_665 .
C15 N3 C19 118.9(5) . .
C15 N3 Cu1 119.4(4) . .
C19 N3 Cu1 121.3(4) . .
C24 N4 C20 119.8(6) . .
C24 N4 Cu1 119.4(5) . .
C20 N4 Cu1 120.7(4) . .
N1 C1 C2 121.6(6) 14_455 .
C3 C2 C1 120.8(6) . .
C2 C3 C4 117.2(6) . .
C2 C3 C11 122.7(5) . .
C4 C3 C11 119.9(6) . .
C3 C4 C5 118.5(6) . 14_455
N1 C5 C4 123.5(6) . 15
N2 C6 C7 123.6(6) . 2_665
C8 C7 C6 119.3(6) . 3_565
C7 C8 C9 118.1(6) . .
C7 C8 C12 121.4(5) . .
C9 C8 C12 120.5(5) . .
C10 C9 C8 119.6(6) . .
N2 C10 C9 121.1(6) 3_565 .
C3 C11 C12 121.6(5) . .
C3 C11 C13 113.9(5) . .
C12 C11 C13 88.7(4) . .
C14 C12 C8 118.6(5) . .
C14 C12 C11 91.5(4) . .
C8 C12 C11 121.9(5) . .
C15 C13 C14 118.6(5) . .
C15 C13 C11 118.5(5) . .
C14 C13 C11 89.2(4) . .
C20 C14 C12 120.5(5) . .
C20 C14 C13 121.6(5) . .
C12 C14 C13 90.2(4) . .
N3 C15 C16 121.3(6) . .
N3 C15 C13 114.9(5) . .
C16 C15 C13 123.5(6) . .
C17 C16 C15 119.4(7) . .
C16 C17 C18 118.7(7) . .
C19 C18 C17 119.5(7) . .
C18 C19 N3 121.8(7) . .
N4 C20 C21 120.2(6) . .
N4 C20 C14 116.4(5) . .
C21 C20 C14 123.4(6) . .
C22 C21 C20 118.5(6) . .
C23 C22 C21 121.3(7) . .
C22 C23 C24 118.7(7) . .
N4 C24 C23 121.4(7) . .
F2 C25 F1 107.3(13) . .
F2 C25 F3 106.5(14) . 10_665
F1 C25 F3 106.5(18) . 10_665
F2 C25 S1 111.1(16) . .
F1 C25 S1 115.5(11) . .
F3 C25 S1 109.5(11) 10_665 .
F4 C26 F4 103.2(12) 2_665 3_565
F4 C26 F4 103.2(12) 2_665 .
F4 C26 F4 103.2(12) 3_565 .
F4 C26 S2 115.2(10) 2_665 .
F4 C26 S2 115.2(10) 3_565 .
F4 C26 S2 115.2(10) . .
F6 C27 F7 117(2) . .
F6 C27 F5 96(3) . .
F7 C27 F5 93(3) . .
F6 C27 S3 107(2) . .
F7 C27 S3 113(2) . .
F5 C27 S3 131(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.008(6) .
Cu1 N1 2.026(5) .
Cu1 N2 2.030(5) .
Cu1 N3 2.043(5) .
Cu1 O1 2.252(5) .
S1 O2 1.416(7) .
S1 O1 1.426(5) .
S1 O3 1.426(7) .
S1 C25 1.752(16) .
S2 O4 1.412(6) 2_665
S2 O4 1.412(6) .
S2 O4 1.412(6) 3_565
S2 C26 1.63(2) .
S3 O5 1.396(9) .
S3 O6 1.400(9) .
S3 O7 1.422(10) .
S3 C27 1.630(17) .
S4 O8 1.374(4) .
S4 O8 1.375(4) 14_455
S4 O8 1.376(4) 15
S4 O9 1.380(4) 13_565
S4 S4 1.486(18) 14_455
S4 S4 1.486(18) 15
S4 S4 1.603(8) 3_565
S4 S4 1.603(8) 2_665
S4 S4 2.186(14) 13_565
O8 S4 1.376(4) 15
O8 S4 1.376(4) 14_455
O9 S4 1.379(4) 13_565
F1 C25 1.304(16) .
F2 C25 1.24(2) .
F3 C25 1.37(2) 10_665
F4 C26 1.382(15) .
F5 C27 1.353(5) .
F6 C27 1.350(5) .
F7 C27 1.352(5) .
N1 C5 1.323(8) .
N1 C1 1.329(8) 15
N2 C6 1.315(8) .
N2 C10 1.370(8) 2_665
N3 C15 1.317(8) .
N3 C19 1.389(8) .
N4 C24 1.345(9) .
N4 C20 1.354(8) .
C1 N1 1.329(8) 14_455
C1 C2 1.387(9) .
C2 C3 1.372(9) .
C3 C4 1.388(9) .
C3 C11 1.496(9) .
C4 C5 1.392(9) 14_455
C5 C4 1.392(9) 15
C6 C7 1.377(9) 2_665
C7 C8 1.365(9) .
C7 C6 1.377(9) 3_565
C8 C9 1.405(9) .
C8 C12 1.529(9) .
C9 C10 1.375(9) .
C10 N2 1.370(8) 3_565
C11 C12 1.559(9) .
C11 C13 1.571(8) .
C12 C14 1.519(9) .
C13 C15 1.512(8) .
C13 C14 1.569(8) .
C14 C20 1.506(8) .
C15 C16 1.391(10) .
C16 C17 1.356(11) .
C17 C18 1.413(13) .
C18 C19 1.312(11) .
C20 C21 1.408(9) .
C21 C22 1.385(10) .
C22 C23 1.334(11) .
C23 C24 1.409(10) .
C25 F3 1.37(2) 10_665
C26 F4 1.382(15) 2_665
C26 F4 1.382(15) 3_565
O10A C29A 1.438(10) .
O11A C30A 1.458(10) .
